methyl 1,3-dimethyl-2-oxocyclohex-3-ene-1-carboxylate

C10H14O3 — CID 557505

IUPACmethyl 1,3-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(C)CCC=C(C)C1=O
InChIInChI=1S/C10H14O3/c1-7-5-4-6-10(2,8(7)11)9(12)13-3/h5H,4,6H2,1-3H3
InChIKeyMSDUMYTXUOPWIH-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds1

About methyl 1,3-dimethyl-2-oxocyclohex-3-ene-1-carboxylate

methyl 1,3-dimethyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 557505) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl 1,3-dimethyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID557505
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namemethyl 1,3-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(C)CCC=C(C)C1=O
InChIInChI=1S/C10H14O3/c1-7-5-4-6-10(2,8(7)11)9(12)13-3/h5H,4,6H2,1-3H3
InChIKeyMSDUMYTXUOPWIH-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 6-Methyl-2-oxo-3-cyclohexene-1-carboxylate (mixture of isomers)
CID 549414
Methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15581456
Methyl 5,5-dimethyl-2-oxocyclohex-3-enecarboxylate
CID 66820646
Methyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 134151312
ethyl (1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-ene-1-carboxylate
CID 178341244
Ethyl 2-oxocyclohex-3-ene-1-carboxylate
CID 12579005
methyl (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enoate
CID 14261439
Methyl 4-methyl-2-oxocyclopent-3-ene-1-carboxylate
CID 59856273
6,6-Dimethyl-2-carbomethoxycyclohex-4-enone
CID 129845251
Ethyl 5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 132085082
Methyl 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 12576899
Ethyl 1-fluoro-2-oxocyclohex-3-ene-1-carboxylate
CID 71343367

Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dimethyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 1,3-dimethyl-2-oxocyclohex-3-ene-1-carboxylate (CID 557505) is methyl 1,3-dimethyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 1,3-dimethyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 1,3-dimethyl-2-oxocyclohex-3-ene-1-carboxylate is COC(=O)C1(C)CCC=C(C)C1=O.
What is the InChIKey of methyl 1,3-dimethyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is MSDUMYTXUOPWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7-5-4-6-10(2,8(7)11)9(12)13-3/h5H,4,6H2,1-3H3.
What are the key properties of methyl 1,3-dimethyl-2-oxocyclohex-3-ene-1-carboxylate?
methyl 1,3-dimethyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dimethyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 557505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).